pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane

C24H23F5N4O3S2 — CID 72968450

IUPACpentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
SMILESO=S(=O)(Cc1coc(C=Cc2ccc(S(F)(F)(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C24H23F5N4O3S2/c25-38(26,27,28,29)23-11-6-20(7-12-23)8-13-24-31-21(17-36-24)18-37(34,35)22-9-4-19(5-10-22)3-1-2-15-33-16-14-30-32-33/h4-14,16-17H,1-3,15,18H2
InChIKeyZGSJUDZYBSJCCP-UHFFFAOYSA-N
MW574.60 g/mol
LogP7.09
Rot. Bonds11

About pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane

pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane (PubChem CID 72968450) has the molecular formula C24H23F5N4O3S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
PubChem CID72968450
Molecular FormulaC24H23F5N4O3S2
Molecular Weight574.60 g/mol
Exact Mass574.11
IUPAC Namepentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
SMILESO=S(=O)(Cc1coc(C=Cc2ccc(S(F)(F)(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C24H23F5N4O3S2/c25-38(26,27,28,29)23-11-6-20(7-12-23)8-13-24-31-21(17-36-24)18-37(34,35)22-9-4-19(5-10-22)3-1-2-15-33-16-14-30-32-33/h4-14,16-17H,1-3,15,18H2
InChIKeyZGSJUDZYBSJCCP-UHFFFAOYSA-N
XLogP7.09
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-{2-[(E)-2-(4-Trifluoromethanesulfinyl-phenyl)-vinyl]-oxazol-4-ylmethoxy}-phenylmethanesulfinyl)-ethyl]-1H-[1,2,3]triazole
CID 11157095
pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
CID 11215313
N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 11226043
4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 11260841
1-[2-(4-{2-[(E)-2-(-4-Trifluoromethanesulfinyl-phenyl)-vinyl]-oxazol-4-ylmethoxy}-phenyl-methanesulfonyl)-ethyl]-1H-[1,2,3]triazole
CID 11296011
1-[2-(4-{2-[(E)-2-(-4-Pentafluorosulfanyl-phenyl)-vinyl]-oxazol-4-ylmethoxy}-phenyl-methanesulfinyl)-ethyl]-1H-[1,2,3]triazole
CID 11387413
4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 11455818
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole
CID 11478134
1-[4-(4-{2-[(e)-2-(-4-Trifluoromethanesulfinyl-phenyl)-vinyl]-oxazol-4-ylmethoxy}-phenyl)-butyl]-1h-[1,2,3]triazole
CID 11489207
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
CID 11548312
4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 18453512
4-[[4-[2-(Triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
CID 69112739

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane (CID 72968450) is pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane is O=S(=O)(Cc1coc(C=Cc2ccc(S(F)(F)(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1.
What is the InChIKey of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The InChIKey is ZGSJUDZYBSJCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O3S2/c25-38(26,27,28,29)23-11-6-20(7-12-23)8-13-24-31-21(17-36-24)18-37(34,35)22-9-4-19(5-10-22)3-1-2-15-33-16-14-30-32-33/h4-14,16-17H,1-3,15,18H2.
What are the key properties of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane has a molecular weight of 574.60 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 72968450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).